SeMPI 2.0

Cluster scaffolds:

OH * OH

1

Putative metabolites:


Name Rank Metabolite Score Similarity MCS Score Post-Mod Score Post-Mod Info Source Link Smiles Molview Full Name Figure
2-deoxystreptamine 0 0.43 0.33 0.61 0.0 Glyco:0/3 MIBiG Source NC1CC(N)C(O)C(O)C1O view 2-deoxystreptamine NH2 H2N HO OH OH
depudecin 1 0.42 0.28 0.62 0.0 Glyco:0/3 MIBiG Source C=C[C@@H](O)[C@@H]1O[C@H]1/C=C/C1O[C@H]1[C@@H](C)O view depudecin OH O O HO
citrinin 43 0.31 0.28 0.41 0.0 Glyco:0/3 MIBiG Source CC1=C2C(=CO[C@H](C)[C@H]2C)C(=O)C(=C(O)O)C1=O view citrinin O O OH OH O
terrein 2 0.42 0.38 0.55 0.0 Glyco:0/3 MIBiG Source C/C=C/C1=CC(=O)[C@@H](O)[C@@H]1O view terrein O OH OH
Fosfomycin 3 0.4 0.28 0.59 0.0 Glyco:0/3 MIBiG Source C[C@@H]1O[C@@H]1P(=O)([O-])[O-].[Na+].[Na+] view Fosfomycin O P O O- O- Na+ Na+
2-Hydroxymethylclavam 4 0.4 0.33 0.55 0.0 Glyco:0/3 MIBiG Source O=C1C[C@@H]2O[C@@H](CO)CN12 view 2-Hydroxymethylclavam O O OH N H
asperlactone 5 0.39 0.26 0.58 0.0 Glyco:0/3 MIBiG Source C[C@@H]1O[C@H]1C1=C[C@H]([C@H](C)O)OC1=O view asperlactone O OH O O
2-hydroxyethylclavam 6 0.39 0.31 0.54 0.0 Glyco:0/3 MIBiG Source O=C1C[C@@H]2O[C@@H](CCO)CN12 view 2-hydroxyethylclavam O O HO N H
SCB1 7 0.37 0.34 0.48 0.0 Glyco:0/3 MIBiG Source CC(C)CCCC[C@H](O)[C@H]1C(=O)OC[C@H]1CO view SCB1 OH O O HO
benzoxazinone DIMBOA 8 0.36 0.24 0.55 0.0 Glyco:0/3 MIBiG Source COc1ccc2c(c1)OC(O)C(=O)N2O view benzoxazinone DIMBOA O O OH O N OH
2,5-dialkylresorcinols 9 0.36 0.24 0.54 0.0 Glyco:0/3 MIBiG Source CC(C)CCCc1cc(O)c(C(C)C)c(O)c1 view 2,5-dialkylresorcinols OH OH
apotrichodiol 10 0.36 0.26 0.53 0.0 Glyco:0/3 MIBiG Source CC1=C[C@@H]2O[C@]3(CO)C[C@H](O)C[C@]3(C)[C@@]2(C)CC1 view apotrichodiol O HO HO H
cetoniacytone A 11 0.36 0.32 0.49 0.0 Glyco:0/3 MIBiG Source CC(=O)NC1=CC(=O)[C@]2(CO)O[C@@H]2[C@H]1O view cetoniacytone A O NH O OH O OH H
SCB2 12 0.36 0.33 0.48 0.0 Glyco:0/3 MIBiG Source CCCCCCC[C@H](O)[C@H]1C(=O)OC[C@H]1CO view SCB2 OH O O HO
SCB3 13 0.36 0.32 0.47 0.0 Glyco:0/3 MIBiG Source CCC(C)CCCC[C@H](O)[C@H]1C(=O)OC[C@H]1CO view SCB3 OH O O HO
desosamine 14 0.36 0.35 0.46 0.0 Glyco:0/3 MIBiG Source CC1CC(N(C)C)C(O)C(O)O1 view desosamine N OH OH O
desosamine 15 0.36 0.35 0.46 0.0 Glyco:0/3 MIBiG Source C[C@@H]1C[C@H](N(C)C)[C@@H](O)[C@H](O)O1 view desosamine N OH OH O
shanorellin 16 0.36 0.37 0.45 0.0 Glyco:0/3 MIBiG Source CC1=C(O)C(C)=C(CO)C(=O)C1=O view shanorellin HO OH O O
sambucinol 17 0.35 0.25 0.52 0.0 Glyco:0/3 MIBiG Source CC1=CC23OC4C(O)C[C@@](C)(C4(CO)O2)C3(C)CC1 view sambucinol O HO HO O
isotrichotriol 18 0.35 0.24 0.52 0.0 Glyco:0/3 MIBiG Source CC1=CC(O)[C@@](C)([C@@]2(C)C[C@@H](O)[C@@H](O)C23CO3)CC1 view isotrichotriol OH OH OH O
chloramphenicol 19 0.35 0.24 0.52 0.0 Glyco:0/3 MIBiG Source O=C(N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl view chloramphenicol O NH HO OH N+ O O- Cl Cl
clavulanic acid 20 0.35 0.27 0.5 0.0 Glyco:0/3 MIBiG Source O=C(O)[C@H]1/C(=C/CO)O[C@@H]2CC(=O)N21 view clavulanic acid O OH HO O O N H
cyclooctatin 21 0.35 0.26 0.5 0.0 Glyco:0/3 MIBiG Source CC(C)C1CCC2(C)CC3C(CO)CC(O)C3C(C)(O)C/C=C/12 view cyclooctatin HO OH HO
2-methylisoborneol 22 0.35 0.33 0.46 0.0 Glyco:0/3 MIBiG Source CC1(O)CC2CCC1(C)C2(C)C view 2-methylisoborneol OH
4-deoxygadusol 23 0.35 0.33 0.45 0.0 Glyco:0/3 MIBiG Source COC1=C(O)C[C@@](O)(CO)CC1=O view 4-deoxygadusol O OH HO HO O
Bicyclomycin 24 0.34 0.24 0.51 0.0 Glyco:0/3 MIBiG Source C=C1CCO[C@@]2([C@@H](O)[C@@](C)(O)CO)NC(=O)[C@]1(O)NC2=O view Bicyclomycin O OH OH OH NH O OH NH O
deoxynivalenol 25 0.34 0.24 0.51 0.0 Glyco:0/3 MIBiG Source CC1=C[C@H]2O[C@@H]3[C@H](O)C[C@@](C)([C@]34CO4)[C@@]2(CO)[C@H](O)C1=O view deoxynivalenol O HO O OH OH O H H
dihydrobotrydial 26 0.34 0.23 0.51 0.0 Glyco:0/3 MIBiG Source CC(=O)O[C@H]1C[C@@H](C)[C@@H]2[C@@H](O)OC[C@@]3(C)CC(C)(C)[C@H]1[C@]23O view dihydrobotrydial O O OH O OH H H
aphidicolin 27 0.34 0.25 0.5 0.0 Glyco:0/3 MIBiG Source C[C@]12CC[C@@H](O)[C@@](C)(CO)[C@@H]1CC[C@H]1C[C@@H]3C[C@@]12CC[C@]3(O)CO view aphidicolin HO OH OH OH H H H
2,4-Diacetylphloroglucinol 28 0.34 0.24 0.5 0.0 Glyco:0/3 MIBiG Source CC(=O)c1c(O)cc(O)c(C(C)=O)c1O view 2,4-Diacetylphloroglucinol O HO OH O OH
nivalenol 29 0.34 0.24 0.5 0.0 Glyco:0/3 MIBiG Source CC1=C[C@H]2O[C@@H]3[C@H](O)[C@@H](O)[C@@](C)([C@]34CO4)[C@@]2(CO)[C@H](O)C1=O view nivalenol O HO HO O OH OH O H H
17-deoxyaphidicolin 30 0.34 0.23 0.5 0.0 Glyco:0/3 MIBiG Source C[C@]12CC[C@@H](O)[C@@](C)(CO)[C@@H]1CC[C@H]1C[C@@H]3C[C@@]12CC[C@@]3(C)O view 17-deoxyaphidicolin HO OH OH H H H
mycosporine glycine 31 0.34 0.26 0.48 0.0 Glyco:0/3 MIBiG Source COC1=C(NCC(=O)O)C[C@@](O)(CO)CC1=O view mycosporine glycine O NH O OH OH OH O
terreic acid 32 0.34 0.27 0.47 0.0 Glyco:0/3 MIBiG Source CC1=C(O)C(=O)[C@@H]2O[C@@H]2C1=O view terreic acid OH O O O H H
geosmin 33 0.33 0.27 0.45 0.0 Glyco:0/3 MIBiG Source C[C@H]1CCC[C@@]2(C)CCCC[C@]12O view geosmin OH
tabtoxin 34 0.32 0.24 0.46 0.0 Glyco:0/3 MIBiG Source C[C@@H](O)[C@H](NC(=O)[C@@H](N)CC[C@]1(O)CNC1=O)C(=O)O view tabtoxin OH NH O NH2 OH NH O O OH
Gliotoxin 35 0.32 0.25 0.45 0.0 Glyco:0/3 MIBiG Source CN1C(=O)[C@]23CC4=CC=C[C@H](O)[C@H]4N2C(=O)[C@@]1(CO)SS3 view Gliotoxin N O OH N O OH S S H
A-factor 36 0.32 0.28 0.42 0.0 Glyco:0/3 MIBiG Source CC(C)CCCCC(=O)C1C(=O)OC[C@H]1CO view A-factor O O O HO
shinorine 37 0.31 0.23 0.45 0.0 Glyco:0/3 MIBiG Source COC1=C(NCC(=O)O)C[C@@](O)(CO)C/C1=N\[C@@H](CO)C(=O)O view shinorine O NH O HO OH OH N OH O OH
cornexistin 38 0.31 0.23 0.45 0.0 Glyco:0/3 MIBiG Source C/C=C1/CC2=C(C(=O)OC2=O)[C@@H](CCC)[C@H](O)C(=O)C[C@@H]1O view cornexistin O O O HO O OH
thiolactomycin 39 0.31 0.25 0.44 0.0 Glyco:0/3 MIBiG Source C=C/C(C)=C/[C@@]1(C)SC(=O)C(C)=C1O view thiolactomycin S O OH
eponemycin 40 0.31 0.24 0.44 0.0 Glyco:0/3 MIBiG Source C=C(C)C[C@H](NC(=O)C(CO)NC(=O)CCCCC(C)C)C(=O)[C@@]1(CO)CO1 view eponemycin NH O OH NH O O OH O
betaenone B 41 0.31 0.23 0.44 0.0 Glyco:0/3 MIBiG Source CC[C@@H](C)[C@H]1[C@](C)(O)C(=O)[C@H]2C[C@](C)(O)C[C@@H](C)[C@@H]2[C@@]1(C)C(=O)CCO view betaenone B OH O OH O OH H H
Argimycin PIV 42 0.31 0.26 0.43 0.0 Glyco:0/3 MIBiG Source C/C=C/C=C1\C=C[C@@H]2NCC[C@@H](O)[C@]12O view Argimycin PIV NH OH HO H
(+)-T-muurolol 44 0.3 0.24 0.42 0.0 Glyco:0/3 MIBiG Source CC1=C[C@@H]2[C@@H](C(C)C)CC[C@@](C)(O)[C@@H]2CC1 view (+)-T-muurolol OH H H
decarbamoylsaxitoxin 45 0.3 0.24 0.41 0.0 Glyco:0/3 MIBiG Source NC1=N[C@@]23[C@@H](N1)[C@H](CO)N=C(N)N2CCC3(O)O view decarbamoylsaxitoxin NH2 N NH HO N NH2 N OH OH H
brefeldin A 46 0.29 0.23 0.4 0.0 Glyco:0/3 MIBiG Source C[C@H]1CCC/C=C\[C@@H]2C[C@H](O)C[C@H]2[C@H](O)/C=C\C(=O)O1 view brefeldin A HO HO O O H H
3-deoxyaphidicolin 47 0.29 0.25 0.39 0.0 Glyco:0/3 MIBiG Source C[C@]12CCC[C@@](C)(CO)[C@@H]1CC[C@H]1C[C@@H]3CC12CC[C@]3(O)CO view 3-deoxyaphidicolin OH OH HO H H H
equisetin 48 0.28 0.23 0.38 0.0 Glyco:0/3 MIBiG Source C/C=C/[C@@H]1C=C[C@@H]2C[C@H](C)CC[C@H]2[C@]1(C)/C(O)=C1/C(=O)[C@H](CO)N(C)C1=O view equisetin OH O OH N O H H
FR900098 49 0.24 0.29 0.27 0.0 Glyco:0/3 MIBiG Source CC(=O)N(O)CCCP(=O)(O)O view FR900098 O N OH P O OH OH

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